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Dral's Group AI-enhanced computational chemistry | LOOKING FOR POSTDOCS WITH DIFFERENT EXPERTISE (QM AND ML METHOD DEVELOPMENT, SOLID-STATE MEHOD DEVELOPMENT, APPLICATIONS AND MORE)

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Energy-conserving molecular dynamics is not energy conserving!

Electronic Structure Calculations, Machine Learning in Chemistry, Method Development, News

Energy-conserving molecular dynamics is not energy conserving!

Pavlo Dral Aug 25, 2023 Tagged with dynamics, ML, PCCp, publication

Molecular dynamics simulations are widely used to study molecules and materials and lots of effort is …

Energy-conserving molecular dynamics is not energy conserving! Read more →

Beyond 3D-Machine Learning Interatomic Potentials: Meet 4D-Spacetime Atomistic Artificial Intelligence Models

Machine Learning in Chemistry, Method Development, News

Beyond 3D-Machine Learning Interatomic Potentials: Meet 4D-Spacetime Atomistic Artificial Intelligence Models

Pavlo Dral Aug 24, 2023 Tagged with 4D, dynamics, ML, MLatom, publication

We have introduced a concept of 4D-spacetime atomistic AI models that learn how the molecule changes …

Beyond 3D-Machine Learning Interatomic Potentials: Meet 4D-Spacetime Atomistic Artificial Intelligence Models Read more →

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